Data of infrared vibration spectroscopy of cyclotriphosphates

By taking the IR spectra of several cyclotriphosphates of a resolved structure, has subsequently shown that it is possible to characterize the P3O9 ring by its IR spectrum and, in some favorable cases, to make them Predicted symmetry of the cycle by examining the number, profile and position of the observed infrared bands in the symmetric valence vibration of the POP (νs POP) groups. He identified criteria for each type of symmetry and discussed, using concrete examples, the limits of the infrared method in determining the symmetry of the cycle (all the possible symmetries that a P3O9 cycle can have). Recently, at the Laboratory, studies have been undertaken by A. ABOUIMRANE et al. [1] for the calculation of the normal IR frequencies of the P3O9 cycle for the ideal and real symmetries: D3h, Cs and C3 (Tables 1,2 and 3). Published by Elsevier Inc. This is an open access article under the CC BY license https://doi.org/10.1080/10426507.2017.1333507.


Data
The dataset shows how to determine different types of spectral vibration, as shown in Fig. 1. Tables 1e3 refer to the frequencies to be calculated using different simulations in infrared and Raman spectroscopy. The comparison between the experimental and calculated vibration frequencies shows a total of 30 normal vibration patterns were identified for the isolated symmetry cycle D3h.The normal frequency calculation of the P3O9 cycle makes it possible to calculate the values of the internal vector component corresponding to the displacement of each atom of the cycle (see Fig. 2e4).
For each frequency, the percentage of participation of the vibrations that contributed to it was specified. The percentages of the two groups, P-Oi-P and POe2 of the ring, were calculated from the  Value of the data These data are useful for researchers working on spectral spectroscopy of cyclotriphosphates. These data can be used to develop the spectral vibration of the cyclotriphosphate because they contain experimental vibrations and calculated vibrations. The added value of these data is in the theoretical and experimental study of infrared and Raman frequencies in the different symmetric cyclotrophosphate, which contributes to the development of research in the spectral field.
successive isotopic substitutions 31Pe33P, 16Oi-18Oi and 16Oe-18Oe. It has been assumed that internal oxygens are not involved in POe2 movements and that oxygens outside the cycle are not involved in POiP movements. The behavior of the eigenvectors, the displacement of the atoms with respect to their equilibrium position, and therefore of the relative movements at each normal frequency, with respect to the elements of symmetry of the group of the isolated P3O9 cycle, makes it possible to specify their symmetry and consequently the normal modes Corresponding. The assignment of the cycle frequencies is made without any a priori hypothesis and without vibrational spectra [1]. These allocations (Tables 1e3) of the frequencies calculated for the corresponding modes for the symmetries D 3h , C s and C 3 respectively were confirmed by the IR and Raman vibrational spectra of the compounds containing the P 3 O 9 cycles of symmetry C s (Table 5). This table shows how the normal modes change from the symmetry D 3h to the symmetry Cs of the isolated cycle. It shows the concordance between the values of the calculated frequencies and the experimental frequencies observed. Indeed, the IR spectra (Table 4) and those of Raman microspectrometry (Table 6) confirm the   Table 1 Calculated IR frequencies for symmetry D 3h . proposed assignments of both the valence frequencies and the deformation frequencies of the P 3 O 9 cycle. (Table 7) gives the calculated IR frequencies for the symmetries D 3h , C s and C 3 and specifies their variations with respect to those calculated for the highest symmetry D 3h .

Experimental design, materials and methods
These calculations were carried out using the semi-empirical method, Modified Neglect of Differential Overlap (MNDO) [2]. Thus, the calculation made it possible to obtain, for each of the normal Table 3 Calculated IR frequencies for symmetry C 3 . For the calculated normal frequencies of the P 3 O 9 cycle, the geometric variations of the elongations and angular deformations of the 12 P 3 O 9 ring atoms corresponding to each were calculated. These movements made it possible to attribute the twelve fundamental valence frequencies, for which the variations of distances, P-Oe or P-Oi, are the most important at the 12 highest frequencies. Whereas for the other 18 vibrations of angular deformations the variations of the distances are zero or very small. On the basis of the atomic displacements, the valence frequencies and the deformation frequencies of the P 3 O 9 cycle were distinguished and assigned.

Table 7
Calculated IR frequencies for the symmetries C 3 and C s and their variations with respect to those of the symmetry D 3h .